Compound Detail
CHEMBL78627
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Basic Information
| ChEMBL ID | CHEMBL78627 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTWRVIWPNCLGLT-UHFFFAOYSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
4.06
ALogP
5
HBA
1
HBD
54.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.77
IC50 2 meas. best 7.7
EC50 1 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 8.06 | 8.06 | 8.7 | 1 |
| Mus musculus CHEMBL375 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Cannabinoid receptor 1 CHEMBL3571 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 6.77 | 6.77 | 169.0 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 5.55 | 5.55 | 2838.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | EC50 | = | 8.7 | nM | 8.06 | Agonist activity at N-terminal HA-tagged human CB2 receptor expressed in HEK293 ... | 29407590 |
| Mus musculus | IC50 | = | 20.0 | nM | 7.7 | Concentration required to inhibit electrically induced contractions in isolated ... | 7636873 |
| Cannabinoid receptor 1 | IC50 | = | 70.0 | nM | 7.16 | Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Ca... | 7636873 |
| Cannabinoid receptor 2 | Ki | = | 169.0 | nM | 6.77 | Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expres... | 29407590 |
| Cannabinoid receptor 1 | Ki | = | 2838.0 | nM | 5.55 | Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB1 receptor expres... | 29407590 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29407590 | 10.1016/j.ejmech.2017.11.076 | Cannabinoid receptor 2 | 5 |
| 29407590 | 10.1016/j.ejmech.2017.11.076 | Cannabinoid receptor 1 | 5 |
| 29407590 | 10.1016/j.ejmech.2017.11.076 | HEK293 | 2 |
| 7636873 | 10.1021/jm00016a013 | Cannabinoid receptor 1 | 1 |
| 7636873 | 10.1021/jm00016a013 | Mus musculus | 1 |
| 9804691 | 10.1021/jm980305c | Cannabinoid receptor 1 | 1 |
| 11448223 | 10.1021/jm010858e | Cannabinoid receptor 1 | 1 |
| 29407590 | 10.1016/j.ejmech.2017.11.076 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine